[4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate

C22H27NO5S — CID 8867436

IUPAC[4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCOCCc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C22H27NO5S/c1-27-17-14-18-6-10-20(11-7-18)28-22(24)19-8-12-21(13-9-19)29(25,26)23-15-4-2-3-5-16-23/h6-13H,2-5,14-17H2,1H3
InChIKeyLCNYNUYDCNCBIR-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.66
Rot. Bonds7

About [4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate

[4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 8867436) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID8867436
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCOCCc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C22H27NO5S/c1-27-17-14-18-6-10-20(11-7-18)28-22(24)19-8-12-21(13-9-19)29(25,26)23-15-4-2-3-5-16-23/h6-13H,2-5,14-17H2,1H3
InChIKeyLCNYNUYDCNCBIR-UHFFFAOYSA-N
XLogP3.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-methoxyethyl)benzoyl]oxyphenyl] 4-(2-methoxyethyl)benzoate
CID 58090360
(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2679350
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 9097380
N-(3-methoxypropyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126490
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
N-(2-methoxyethyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9399959
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4009983
(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 18283365
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 8867436) is [4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate is COCCc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of [4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is LCNYNUYDCNCBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-27-17-14-18-6-10-20(11-7-18)28-22(24)19-8-12-21(13-9-19)29(25,26)23-15-4-2-3-5-16-23/h6-13H,2-5,14-17H2,1H3.
What are the key properties of [4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate?
[4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 417.53 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 8867436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).